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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	11-Oct-2023	Zr6-TS1-intra-prima_TZ	Solé-Daura, Albert	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P) GEN	-4484.7455364; Eh
	11-Oct-2023	Zr6-TS1-intra-prima	Solé-Daura, Albert	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-4483.45948438; Eh
	11-Oct-2023	Zr6-TS1-inter-prima	Solé-Daura, Albert	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-4559.91852974; Eh
	11-Oct-2023	Zr6-TS1-inter-prima_TZ	Solé-Daura, Albert	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P) GEN	-4561.2315667; Eh
	11-Oct-2023	Zr6-TS1-inter	Solé-Daura, Albert	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-4559.91193548; Eh
	11-Oct-2023	Zr6-TS1-inter_TZ	Solé-Daura, Albert	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P) GEN	-4561.2262938; Eh
	11-Oct-2023	Zr6-Pminus	Solé-Daura, Albert	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-4047.47145428; Eh
	11-Oct-2023	Zr6-P	Solé-Daura, Albert	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-4047.94168989; Eh
	11-Oct-2023	Zr6-Pminus_TZ	Solé-Daura, Albert	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P) GEN	-4048.6543147; Eh
	11-Oct-2023	Zr6-P_TZ	Solé-Daura, Albert	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P) GEN	-4049.1213623; Eh

Results 1-10 of 44 (Search time: 0.0 seconds).